[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane

C25H29F2IN5O3P — CID 178095246

IUPAC[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane
SMILESCC.Cn1cc(C(=O)N2CCOCC2c2cccc(OC(F)F)c2)c2ccc(C(=C/N)/C=N/PI)nc21
InChIInChI=1S/C23H23F2IN5O3P.C2H6/c1-30-12-18(17-5-6-19(29-21(17)30)15(10-27)11-28-35-26)22(32)31-7-8-33-13-20(31)14-3-2-4-16(9-14)34-23(24)25;1-2/h2-6,9-12,20,23,35H,7-8,13,27H2,1H3;1-2H3/b15-10+,28-11+;
InChIKeyRRHXEYXHBCUIPM-OJMGEQPSSA-N
MW643.41 g/mol
LogP5.73
Rot. Bonds7

About [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane

[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane (PubChem CID 178095246) has the molecular formula C25H29F2IN5O3P and a molecular weight of 643.41 g/mol. Its IUPAC name is [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane.

Molecular Properties

Compound Name[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane
PubChem CID178095246
Molecular FormulaC25H29F2IN5O3P
Molecular Weight643.41 g/mol
Exact Mass643.10
IUPAC Name[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane
SMILESCC.Cn1cc(C(=O)N2CCOCC2c2cccc(OC(F)F)c2)c2ccc(C(=C/N)/C=N/PI)nc21
InChIInChI=1S/C23H23F2IN5O3P.C2H6/c1-30-12-18(17-5-6-19(29-21(17)30)15(10-27)11-28-35-26)22(32)31-7-8-33-13-20(31)14-3-2-4-16(9-14)34-23(24)25;1-2/h2-6,9-12,20,23,35H,7-8,13,27H2,1H3;1-2H3/b15-10+,28-11+;
InChIKeyRRHXEYXHBCUIPM-OJMGEQPSSA-N
XLogP5.73
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.41
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone
CID 178095247
[(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178094971
[(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178095297
[3-(3-methoxyphenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178094970
(4-amino-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3R)-3-[4-(difluoromethoxy)phenyl]morpholin-4-yl]methanone
CID 164798559
[(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 178095065
[3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178095431
(6-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-[(3S)-3-(3-chlorophenyl)morpholin-4-yl]methanone
CID 178095394
(6-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-[(3S)-3-(3-methoxyphenyl)morpholin-4-yl]methanone
CID 178094981
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]morpholin-4-yl]methanone
CID 164798492
(1-methylindol-3-yl)-[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]methanone
CID 131653318
[(3S)-3-phenylmorpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone
CID 178095206

Frequently Asked Questions

What is the IUPAC name of [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane?
The IUPAC name of [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane (CID 178095246) is [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane.
What is the SMILES notation for [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane?
The canonical SMILES for [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane is CC.Cn1cc(C(=O)N2CCOCC2c2cccc(OC(F)F)c2)c2ccc(C(=C/N)/C=N/PI)nc21.
What is the InChIKey of [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane?
The InChIKey is RRHXEYXHBCUIPM-OJMGEQPSSA-N. The full InChI is InChI=1S/C23H23F2IN5O3P.C2H6/c1-30-12-18(17-5-6-19(29-21(17)30)15(10-27)11-28-35-26)22(32)31-7-8-33-13-20(31)14-3-2-4-16(9-14)34-23(24)25;1-2/h2-6,9-12,20,23,35H,7-8,13,27H2,1H3;1-2H3/b15-10+,28-11+;.
What are the key properties of [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane?
[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane has a molecular weight of 643.41 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane is sourced from PubChem (CID 178095246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).